data_bmse000702 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000702 _Entry.Title hyodeoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2010-02-03 _Entry.Accession_date 2010-02-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-02-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000702 _Entry.BMRB_internal_directory_name hyodeoxycholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000702 2 Mark Anderson E. bmse000702 3 John Markley L. bmse000702 4 Ravi Rapolu ? bmse000702 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 bmse000702 '1H chemical shifts' 40 bmse000702 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-02-03 2010-02-03 original BMRB 'Original spectra from MMC' bmse000702 2 . . 2010-09-09 2010-02-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Joffre' bmse000702 3 . . 2010-11-12 2010-02-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000702 4 . . 2010-11-12 2010-02-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000702 5 . . 2011-03-04 2010-02-03 update BMRB 'Fixed peak list ID issue' bmse000702 6 . . 2011-04-04 2010-02-03 update BMRB 'Added Provenance tag to chem_comp' bmse000702 7 . . 2011-04-11 2010-02-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000702 8 . . 2011-09-09 2010-02-03 update BMRB 'Brought up to date with latest Dictionary' bmse000702 9 . . 2011-12-14 2010-02-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000702 10 . . 2011-12-16 2010-02-03 update BMRB 'Standardized solvent' bmse000702 11 . . 2012-09-13 2010-02-03 update BMRB 'Added PubChem SID 111677839 to database loop' bmse000702 12 . . 2012-10-17 2010-02-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000702 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000702 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000702 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000702 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000702 1 2 T. Barrett T. ? bmse000702 1 3 D. Benson D. A. bmse000702 1 4 S. Bryant S. H. bmse000702 1 5 K. Canese K. ? bmse000702 1 6 V. Chetvenin V. ? bmse000702 1 7 D. Church D. M. bmse000702 1 8 M. DiCuccio M. ? bmse000702 1 9 R. Edgar R. ? bmse000702 1 10 S. Federhen S. ? bmse000702 1 11 L. Geer L. Y. bmse000702 1 12 W. Helmberg W. ? bmse000702 1 13 Y. Kapustin Y. ? bmse000702 1 14 D. Kenton D. L. bmse000702 1 15 O. Khovayko O. ? bmse000702 1 16 D. Lipman D. J. bmse000702 1 17 T. Madden T. L. bmse000702 1 18 D. Maglott D. R. bmse000702 1 19 J. Ostell J. ? bmse000702 1 20 K. Pruitt K. D. bmse000702 1 21 G. Schuler G. D. bmse000702 1 22 L. Schriml L. M. bmse000702 1 23 E. Sequeira E. ? bmse000702 1 24 S. Sherry S. T. bmse000702 1 25 K. Sirotkin K. ? bmse000702 1 26 A. Souvorov A. ? bmse000702 1 27 G. Starchenko G. ? bmse000702 1 28 T. Suzek T. O. bmse000702 1 29 R. Tatusov R. ? bmse000702 1 30 T. Tatusova T. A. bmse000702 1 31 L. Bagner L. ? bmse000702 1 32 E. Yaschenko E. ? bmse000702 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000702 _Assembly.ID 1 _Assembly.Name 'hyodeoxycholic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'hyodeoxycholic acid' 1 $hyodeoxycholic-acid yes native no no bmse000702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hyodeoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode hyodeoxycholic-acid _Entity.Entry_ID bmse000702 _Entity.ID 1 _Entity.Name 'hyodeoxycholic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000702 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000702 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $hyodeoxycholic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000702 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000702 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $hyodeoxycholic-acid 'chemical synthesis' bmse000702 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000702 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'hyodeoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000702 _Chem_comp.InChI_code InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H40 O4' _Chem_comp.Formula_weight 392.572 _Chem_comp.Formula_mono_iso_wt_nat 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C 416.3731758796 _Chem_comp.Formula_mono_iso_wt_15N 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C_15N 416.3731758796 _Chem_comp.Image_file_name bmse000702.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000702.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid' synonym bmse000702 1 'Hyodeoxycholic acid' synonym bmse000702 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,18?,19?,20?,21?,23?,24-/m1/s1 ; INCHI na na bmse000702 1 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 INCHI ALATIS 3.003 bmse000702 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000702 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C bmse000702 1 isomeric CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C bmse000702 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O26 O 6.1847 -3.7290 1 bmse000702 1 O25 O 2.5357 -2.7120 2 bmse000702 1 O27 O 11.7640 3.9090 3 bmse000702 1 O28 O 12.1212 2.2142 4 bmse000702 1 C18 C 7.9288 -0.6597 5 bmse000702 1 C23 C 7.9288 0.3403 6 bmse000702 1 C16 C 7.0628 -1.1597 7 bmse000702 1 C19 C 6.1968 -0.6597 8 bmse000702 1 C24 C 5.2868 -1.1666 9 bmse000702 1 C17 C 8.8750 0.6450 10 bmse000702 1 C20 C 5.2787 -2.2082 11 bmse000702 1 C11 C 7.0628 0.8403 12 bmse000702 1 C9 C 6.1968 0.3403 13 bmse000702 1 C6 C 8.8750 -0.9644 14 bmse000702 1 C13 C 7.0789 -2.2012 15 bmse000702 1 C5 C 9.4587 -0.1597 16 bmse000702 1 C21 C 6.1808 -2.7290 17 bmse000702 1 C10 C 4.3599 -0.6025 18 bmse000702 1 C2 C 7.9288 1.3403 19 bmse000702 1 C12 C 4.3433 -2.7579 20 bmse000702 1 C14 C 9.1857 1.5956 21 bmse000702 1 C3 C 5.2945 -0.1666 22 bmse000702 1 C8 C 3.4121 -1.1304 23 bmse000702 1 C15 C 3.4037 -2.2154 24 bmse000702 1 C4 C 10.1642 1.8018 25 bmse000702 1 C1 C 8.5179 2.3399 26 bmse000702 1 C7 C 10.4749 2.7523 27 bmse000702 1 C22 C 11.4534 2.9585 28 bmse000702 1 H62 H 8.0188 -1.5049 29 bmse000702 1 H60 H 7.8022 -1.5790 30 bmse000702 1 H63 H 6.9329 -0.2347 31 bmse000702 1 H61 H 9.7148 0.7769 32 bmse000702 1 H64 H 5.2820 -3.0581 33 bmse000702 1 H52 H 7.4613 1.3153 34 bmse000702 1 H53 H 6.6643 1.3153 35 bmse000702 1 H48 H 5.9847 0.9229 36 bmse000702 1 H49 H 5.5862 0.2326 37 bmse000702 1 H42 H 8.6240 -1.5313 38 bmse000702 1 H43 H 9.4124 -1.2737 39 bmse000702 1 H56 H 7.2969 -2.7816 40 bmse000702 1 H57 H 7.6880 -2.0857 41 bmse000702 1 H40 H 9.9195 -0.5744 42 bmse000702 1 H41 H 9.9195 0.2550 43 bmse000702 1 H65 H 6.7195 -3.0359 44 bmse000702 1 H50 H 4.7681 -0.1358 45 bmse000702 1 H51 H 3.9700 -0.1204 46 bmse000702 1 H32 H 8.5488 1.3403 47 bmse000702 1 H34 H 7.9288 1.9603 48 bmse000702 1 H33 H 7.3088 1.3403 49 bmse000702 1 H54 H 3.9460 -3.2338 50 bmse000702 1 H55 H 4.7443 -3.2308 51 bmse000702 1 H58 H 9.3783 2.1849 52 bmse000702 1 H36 H 5.9145 -0.1714 53 bmse000702 1 H37 H 5.2993 0.4534 54 bmse000702 1 H35 H 4.6745 -0.1618 55 bmse000702 1 H46 H 3.2075 -0.5451 56 bmse000702 1 H47 H 2.8004 -1.2318 57 bmse000702 1 H59 H 2.8686 -1.9023 58 bmse000702 1 H38 H 10.1848 1.1821 59 bmse000702 1 H39 H 10.7780 1.7144 60 bmse000702 1 H29 H 8.9793 2.7539 61 bmse000702 1 H31 H 8.1038 2.8013 62 bmse000702 1 H30 H 8.0564 1.9258 63 bmse000702 1 H67 H 6.7228 -4.0369 64 bmse000702 1 H66 H 2.0000 -2.4000 65 bmse000702 1 H44 H 10.4543 3.3720 66 bmse000702 1 H45 H 9.8611 2.8396 67 bmse000702 1 H68 H 12.3707 4.0369 68 bmse000702 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse000702 1 O25 O2 BMRB bmse000702 1 O27 O3 BMRB bmse000702 1 O28 O4 BMRB bmse000702 1 C18 C5 BMRB bmse000702 1 C23 C6 BMRB bmse000702 1 C16 C7 BMRB bmse000702 1 C19 C8 BMRB bmse000702 1 C24 C9 BMRB bmse000702 1 C17 C10 BMRB bmse000702 1 C20 C11 BMRB bmse000702 1 C11 C12 BMRB bmse000702 1 C9 C13 BMRB bmse000702 1 C6 C14 BMRB bmse000702 1 C13 C15 BMRB bmse000702 1 C5 C16 BMRB bmse000702 1 C21 C17 BMRB bmse000702 1 C10 C18 BMRB bmse000702 1 C2 C19 BMRB bmse000702 1 C12 C20 BMRB bmse000702 1 C14 C21 BMRB bmse000702 1 C3 C22 BMRB bmse000702 1 C8 C23 BMRB bmse000702 1 C15 C24 BMRB bmse000702 1 C4 C25 BMRB bmse000702 1 C1 C26 BMRB bmse000702 1 C7 C27 BMRB bmse000702 1 C22 C28 BMRB bmse000702 1 H62 H29 BMRB bmse000702 1 H60 H30 BMRB bmse000702 1 H63 H31 BMRB bmse000702 1 H61 H32 BMRB bmse000702 1 H64 H33 BMRB bmse000702 1 H52 H34 BMRB bmse000702 1 H53 H35 BMRB bmse000702 1 H48 H36 BMRB bmse000702 1 H49 H37 BMRB bmse000702 1 H42 H38 BMRB bmse000702 1 H43 H39 BMRB bmse000702 1 H56 H40 BMRB bmse000702 1 H57 H41 BMRB bmse000702 1 H40 H42 BMRB bmse000702 1 H41 H43 BMRB bmse000702 1 H65 H44 BMRB bmse000702 1 H50 H45 BMRB bmse000702 1 H51 H46 BMRB bmse000702 1 H32 H47 BMRB bmse000702 1 H34 H48 BMRB bmse000702 1 H33 H49 BMRB bmse000702 1 H54 H50 BMRB bmse000702 1 H55 H51 BMRB bmse000702 1 H58 H52 BMRB bmse000702 1 H36 H53 BMRB bmse000702 1 H37 H54 BMRB bmse000702 1 H35 H55 BMRB bmse000702 1 H46 H56 BMRB bmse000702 1 H47 H57 BMRB bmse000702 1 H59 H58 BMRB bmse000702 1 H38 H59 BMRB bmse000702 1 H39 H60 BMRB bmse000702 1 H29 H61 BMRB bmse000702 1 H31 H62 BMRB bmse000702 1 H30 H63 BMRB bmse000702 1 H67 H64 BMRB bmse000702 1 H66 H65 BMRB bmse000702 1 H44 H66 BMRB bmse000702 1 H45 H67 BMRB bmse000702 1 H68 H68 BMRB bmse000702 1 O26 O26 ALATIS bmse000702 1 O25 O25 ALATIS bmse000702 1 O27 O27 ALATIS bmse000702 1 O28 O28 ALATIS bmse000702 1 C18 C18 ALATIS bmse000702 1 C23 C23 ALATIS bmse000702 1 C16 C16 ALATIS bmse000702 1 C19 C19 ALATIS bmse000702 1 C24 C24 ALATIS bmse000702 1 C17 C17 ALATIS bmse000702 1 C20 C20 ALATIS bmse000702 1 C11 C11 ALATIS bmse000702 1 C9 C9 ALATIS bmse000702 1 C6 C6 ALATIS bmse000702 1 C13 C13 ALATIS bmse000702 1 C5 C5 ALATIS bmse000702 1 C21 C21 ALATIS bmse000702 1 C10 C10 ALATIS bmse000702 1 C2 C2 ALATIS bmse000702 1 C12 C12 ALATIS bmse000702 1 C14 C14 ALATIS bmse000702 1 C3 C3 ALATIS bmse000702 1 C8 C8 ALATIS bmse000702 1 C15 C15 ALATIS bmse000702 1 C4 C4 ALATIS bmse000702 1 C1 C1 ALATIS bmse000702 1 C7 C7 ALATIS bmse000702 1 C22 C22 ALATIS bmse000702 1 H62 H62 ALATIS bmse000702 1 H60 H60 ALATIS bmse000702 1 H63 H63 ALATIS bmse000702 1 H61 H61 ALATIS bmse000702 1 H64 H64 ALATIS bmse000702 1 H52 H52 ALATIS bmse000702 1 H53 H53 ALATIS bmse000702 1 H48 H48 ALATIS bmse000702 1 H49 H49 ALATIS bmse000702 1 H42 H42 ALATIS bmse000702 1 H43 H43 ALATIS bmse000702 1 H56 H56 ALATIS bmse000702 1 H57 H57 ALATIS bmse000702 1 H40 H40 ALATIS bmse000702 1 H41 H41 ALATIS bmse000702 1 H65 H65 ALATIS bmse000702 1 H50 H50 ALATIS bmse000702 1 H51 H51 ALATIS bmse000702 1 H32 H32 ALATIS bmse000702 1 H34 H34 ALATIS bmse000702 1 H33 H33 ALATIS bmse000702 1 H54 H54 ALATIS bmse000702 1 H55 H55 ALATIS bmse000702 1 H58 H58 ALATIS bmse000702 1 H36 H36 ALATIS bmse000702 1 H37 H37 ALATIS bmse000702 1 H35 H35 ALATIS bmse000702 1 H46 H46 ALATIS bmse000702 1 H47 H47 ALATIS bmse000702 1 H59 H59 ALATIS bmse000702 1 H38 H38 ALATIS bmse000702 1 H39 H39 ALATIS bmse000702 1 H29 H29 ALATIS bmse000702 1 H31 H31 ALATIS bmse000702 1 H30 H30 ALATIS bmse000702 1 H67 H67 ALATIS bmse000702 1 H66 H66 ALATIS bmse000702 1 H44 H44 ALATIS bmse000702 1 H45 H45 ALATIS bmse000702 1 H68 H68 ALATIS bmse000702 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O26 C21 bmse000702 1 2 covalent SING O26 H67 bmse000702 1 3 covalent SING O25 C15 bmse000702 1 4 covalent SING O25 H66 bmse000702 1 5 covalent SING O27 C22 bmse000702 1 6 covalent SING O27 H68 bmse000702 1 7 covalent DOUB O28 C22 bmse000702 1 8 covalent SING C18 C23 bmse000702 1 9 covalent SING C18 C16 bmse000702 1 10 covalent SING C18 C6 bmse000702 1 11 covalent SING C18 H62 bmse000702 1 12 covalent SING C23 C17 bmse000702 1 13 covalent SING C23 C11 bmse000702 1 14 covalent SING C23 C2 bmse000702 1 15 covalent SING C16 C19 bmse000702 1 16 covalent SING C16 C13 bmse000702 1 17 covalent SING C16 H60 bmse000702 1 18 covalent SING C19 C24 bmse000702 1 19 covalent SING C19 C9 bmse000702 1 20 covalent SING C19 H63 bmse000702 1 21 covalent SING C24 C20 bmse000702 1 22 covalent SING C24 C10 bmse000702 1 23 covalent SING C24 C3 bmse000702 1 24 covalent SING C17 C5 bmse000702 1 25 covalent SING C17 C14 bmse000702 1 26 covalent SING C17 H61 bmse000702 1 27 covalent SING C20 C21 bmse000702 1 28 covalent SING C20 C12 bmse000702 1 29 covalent SING C20 H64 bmse000702 1 30 covalent SING C11 C9 bmse000702 1 31 covalent SING C11 H52 bmse000702 1 32 covalent SING C11 H53 bmse000702 1 33 covalent SING C9 H48 bmse000702 1 34 covalent SING C9 H49 bmse000702 1 35 covalent SING C6 C5 bmse000702 1 36 covalent SING C6 H42 bmse000702 1 37 covalent SING C6 H43 bmse000702 1 38 covalent SING C13 C21 bmse000702 1 39 covalent SING C13 H56 bmse000702 1 40 covalent SING C13 H57 bmse000702 1 41 covalent SING C5 H40 bmse000702 1 42 covalent SING C5 H41 bmse000702 1 43 covalent SING C21 H65 bmse000702 1 44 covalent SING C10 C8 bmse000702 1 45 covalent SING C10 H50 bmse000702 1 46 covalent SING C10 H51 bmse000702 1 47 covalent SING C2 H32 bmse000702 1 48 covalent SING C2 H34 bmse000702 1 49 covalent SING C2 H33 bmse000702 1 50 covalent SING C12 C15 bmse000702 1 51 covalent SING C12 H54 bmse000702 1 52 covalent SING C12 H55 bmse000702 1 53 covalent SING C14 C4 bmse000702 1 54 covalent SING C14 C1 bmse000702 1 55 covalent SING C14 H58 bmse000702 1 56 covalent SING C3 H36 bmse000702 1 57 covalent SING C3 H37 bmse000702 1 58 covalent SING C3 H35 bmse000702 1 59 covalent SING C8 C15 bmse000702 1 60 covalent SING C8 H46 bmse000702 1 61 covalent SING C8 H47 bmse000702 1 62 covalent SING C15 H59 bmse000702 1 63 covalent SING C4 C7 bmse000702 1 64 covalent SING C4 H38 bmse000702 1 65 covalent SING C4 H39 bmse000702 1 66 covalent SING C1 H29 bmse000702 1 67 covalent SING C1 H31 bmse000702 1 68 covalent SING C1 H30 bmse000702 1 69 covalent SING C7 C22 bmse000702 1 70 covalent SING C7 H44 bmse000702 1 71 covalent SING C7 H45 bmse000702 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677839 sid 'hyodeoxycholic acid' 'matching entry' bmse000702 1 no PubChem 16219478 cid 'hyodeoxycholic acid' 'matching entry' bmse000702 1 no PubChem 40722612 sid 'hyodeoxycholic acid' 'matching entry' bmse000702 1 no PubChem 24895601 sid 'hyodeoxycholic acid' 'matching entry' bmse000702 1 no Sigma-Aldrich H3878_SIGMA ? 'hyodeoxycholic acid' 'matching entry' bmse000702 1 no ChemSpider 17346802 ? 'hyodeoxycholic acid' 'matching entry' bmse000702 1 yes MMCD cq_10767 ? 'hyodeoxycholic acid' 'matching entry' bmse000702 1 yes MDL MFCD00003681 ? 'hyodeoxycholic acid' 'matching entry' bmse000702 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000702 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000702 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'hyodeoxycholic acid' 'natural abundance' 1 $hyodeoxycholic-acid Solute Saturated 1 Sigma 'hyodeoxycholic acid' n/a bmse000702 1 2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000702 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000702 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000702 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000702 1 temperature 298 K bmse000702 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000702 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000702 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000702 1 Processing bmse000702 1 'Data analysis' bmse000702 1 'Peak picking' bmse000702 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000702 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000702 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000702 2 Processing bmse000702 2 'Data analysis' bmse000702 2 'Peak picking' bmse000702 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000702 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000702 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000702 3 'Peak picking' bmse000702 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000702 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000702 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000702 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000702 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000702 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000702 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000702 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000702 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000702 1 3 '1D 13C' 1 $sample_1 bmse000702 1 4 '1D DEPT90' 1 $sample_1 bmse000702 1 5 '1D DEPT135' 1 $sample_1 bmse000702 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000702 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000702 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000702 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000702 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 57.199 4 C5 ? bmse000702 1 2 1 1 1 C23 C 13 43.615 1 C6 ? bmse000702 1 3 1 1 1 C16 C 13 35.825 4 C7 ? bmse000702 1 4 1 1 1 C19 C 13 40.837 1 C8 ? bmse000702 1 5 1 1 1 C24 C 13 40.966 1 C9 ? bmse000702 1 6 1 1 1 C17 C 13 57.199 4 C10 ? bmse000702 1 7 1 1 1 C20 C 13 49.452 1 C11 ? bmse000702 1 8 1 1 1 C11 C 13 35.599 4 C12 ? bmse000702 1 9 1 1 1 C9 C 13 36.552 4 C13 ? bmse000702 1 10 1 1 1 C6 C 13 35.220 4 C14 ? bmse000702 1 11 1 1 1 C13 C 13 31.896 4 C15 ? bmse000702 1 12 1 1 1 C5 C 13 31.775 4 C16 ? bmse000702 1 13 1 1 1 C21 C 13 68.013 1 C17 ? bmse000702 1 14 1 1 1 C10 C 13 30.844 4 C18 ? bmse000702 1 15 1 1 1 C2 C 13 12.364 1 C19 ? bmse000702 1 16 1 1 1 C12 C 13 29.650 4 C20 ? bmse000702 1 17 1 1 1 C14 C 13 36.289 4 C21 ? bmse000702 1 18 1 1 1 C3 C 13 24.008 1 C22 ? bmse000702 1 19 1 1 1 C8 C 13 28.849 4 C23 ? bmse000702 1 20 1 1 1 C15 C 13 71.808 1 C24 ? bmse000702 1 21 1 1 1 C4 C 13 24.991 4 C25 ? bmse000702 1 22 1 1 1 C1 C 13 18.645 1 C26 ? bmse000702 1 23 1 1 1 C7 C 13 21.577 4 C27 ? bmse000702 1 24 1 1 1 C22 C 13 177.099 1 C28 ? bmse000702 1 25 1 1 1 H62 H 1 1.909 4 H29 ? bmse000702 1 26 1 1 1 H60 H 1 1.795 4 H30 ? bmse000702 1 27 1 1 1 H63 H 1 1.602 4 H31 ? bmse000702 1 28 1 1 1 H61 H 1 1.276 4 H32 ? bmse000702 1 29 1 1 1 H64 H 1 1.031 4 H33 ? bmse000702 1 30 1 1 1 H52 H 1 2.014 1 H34 ? bmse000702 1 31 1 1 1 H53 H 1 2.014 1 H35 ? bmse000702 1 32 1 1 1 H48 H 1 1.909 4 H36 ? bmse000702 1 33 1 1 1 H49 H 1 1.795 4 H37 ? bmse000702 1 34 1 1 1 H42 H 1 1.602 4 H38 ? bmse000702 1 35 1 1 1 H43 H 1 1.276 4 H39 ? bmse000702 1 36 1 1 1 H56 H 1 1.031 4 H40 ? bmse000702 1 37 1 1 1 H57 H 1 1.909 4 H41 ? bmse000702 1 38 1 1 1 H40 H 1 1.795 4 H42 ? bmse000702 1 39 1 1 1 H41 H 1 1.602 4 H43 ? bmse000702 1 40 1 1 1 H65 H 1 4.003 1 H44 ? bmse000702 1 41 1 1 1 H50 H 1 1.276 4 H45 ? bmse000702 1 42 1 1 1 H51 H 1 1.031 4 H46 ? bmse000702 1 43 1 1 1 H32 H 1 0.682 1 H47 ? bmse000702 1 44 1 1 1 H34 H 1 0.682 1 H48 ? bmse000702 1 45 1 1 1 H33 H 1 0.682 1 H49 ? bmse000702 1 46 1 1 1 H54 H 1 1.909 4 H50 ? bmse000702 1 47 1 1 1 H55 H 1 1.795 4 H51 ? bmse000702 1 48 1 1 1 H58 H 1 1.602 4 H52 ? bmse000702 1 49 1 1 1 H36 H 1 0.915 1 H53 ? bmse000702 1 50 1 1 1 H37 H 1 0.915 1 H54 ? bmse000702 1 51 1 1 1 H35 H 1 0.915 1 H55 ? bmse000702 1 52 1 1 1 H46 H 1 1.276 4 H56 ? bmse000702 1 53 1 1 1 H47 H 1 1.031 4 H57 ? bmse000702 1 54 1 1 1 H59 H 1 3.503 1 H58 ? bmse000702 1 55 1 1 1 H38 H 1 1.909 4 H59 ? bmse000702 1 56 1 1 1 H39 H 1 1.795 4 H60 ? bmse000702 1 57 1 1 1 H29 H 1 0.949 1 H61 ? bmse000702 1 58 1 1 1 H31 H 1 0.949 1 H62 ? bmse000702 1 59 1 1 1 H30 H 1 0.949 1 H63 ? bmse000702 1 60 1 1 1 H67 H 1 1.795 4 H64 ? bmse000702 1 61 1 1 1 H66 H 1 1.795 4 H65 ? bmse000702 1 62 1 1 1 H44 H 1 2.298 1 H66 ? bmse000702 1 63 1 1 1 H45 H 1 2.173 1 H67 ? bmse000702 1 64 1 1 1 H68 H 1 1.795 ? H68 4 bmse000702 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000702 1 1 17 bmse000702 1 2 8 bmse000702 1 2 9 bmse000702 1 2 10 bmse000702 1 2 11 bmse000702 1 2 12 bmse000702 1 2 14 bmse000702 1 2 16 bmse000702 1 2 19 bmse000702 1 2 21 bmse000702 1 2 23 bmse000702 1 3 25 bmse000702 1 3 26 bmse000702 1 3 27 bmse000702 1 3 28 bmse000702 1 3 29 bmse000702 1 3 32 bmse000702 1 3 33 bmse000702 1 3 34 bmse000702 1 3 35 bmse000702 1 3 36 bmse000702 1 3 37 bmse000702 1 3 38 bmse000702 1 3 39 bmse000702 1 3 41 bmse000702 1 3 42 bmse000702 1 3 46 bmse000702 1 3 47 bmse000702 1 3 48 bmse000702 1 3 52 bmse000702 1 3 53 bmse000702 1 3 55 bmse000702 1 3 56 bmse000702 1 4 62 bmse000702 1 4 63 bmse000702 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000702 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000702 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000702 1 2 $software_2 bmse000702 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000702 1 2 bmse000702 1 3 bmse000702 1 4 bmse000702 1 5 bmse000702 1 6 bmse000702 1 7 bmse000702 1 8 bmse000702 1 9 bmse000702 1 10 bmse000702 1 11 bmse000702 1 12 bmse000702 1 13 bmse000702 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000702 1 2 1 integration bmse000702 1 3 1 integration bmse000702 1 4 1 integration bmse000702 1 5 1 integration bmse000702 1 6 2 integration bmse000702 1 7 2 integration bmse000702 1 8 4 integration bmse000702 1 9 15 integration bmse000702 1 10 1 integration bmse000702 1 11 3 integration bmse000702 1 12 3 integration bmse000702 1 13 3 integration bmse000702 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.003 m bmse000702 1 2 1 3.503 hpt bmse000702 1 3 1 2.298 m bmse000702 1 4 1 2.173 m bmse000702 1 5 1 2.014 m bmse000702 1 6 1 1.909 m bmse000702 1 7 1 1.795 m bmse000702 1 8 1 1.602 m bmse000702 1 9 1 1.276 m bmse000702 1 10 1 1.031 m bmse000702 1 11 1 0.949 d bmse000702 1 12 1 0.915 s bmse000702 1 13 1 0.682 s bmse000702 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.003 1 1 1 H65 bmse000702 1 2 1 3.503 1 1 1 H59 bmse000702 1 3 1 2.298 1 1 1 H44 bmse000702 1 3 1 2.298 1 1 1 H45 bmse000702 1 4 1 2.173 1 1 1 H44 bmse000702 1 4 1 2.173 1 1 1 H45 bmse000702 1 5 1 2.014 1 1 1 H52 bmse000702 1 5 1 2.014 1 1 1 H53 bmse000702 1 6 1 1.909 1 1 1 H62 bmse000702 1 6 1 1.909 1 1 1 H60 bmse000702 1 6 1 1.909 1 1 1 H63 bmse000702 1 6 1 1.909 1 1 1 H61 bmse000702 1 6 1 1.909 1 1 1 H64 bmse000702 1 6 1 1.909 1 1 1 H48 bmse000702 1 6 1 1.909 1 1 1 H49 bmse000702 1 6 1 1.909 1 1 1 H42 bmse000702 1 6 1 1.909 1 1 1 H43 bmse000702 1 6 1 1.909 1 1 1 H56 bmse000702 1 6 1 1.909 1 1 1 H57 bmse000702 1 6 1 1.909 1 1 1 H40 bmse000702 1 6 1 1.909 1 1 1 H41 bmse000702 1 6 1 1.909 1 1 1 H50 bmse000702 1 6 1 1.909 1 1 1 H51 bmse000702 1 6 1 1.909 1 1 1 H54 bmse000702 1 6 1 1.909 1 1 1 H55 bmse000702 1 6 1 1.909 1 1 1 H35 bmse000702 1 6 1 1.909 1 1 1 H46 bmse000702 1 6 1 1.909 1 1 1 H38 bmse000702 1 6 1 1.909 1 1 1 H39 bmse000702 1 6 1 1.909 1 1 1 H67 bmse000702 1 6 1 1.909 1 1 1 H66 bmse000702 1 6 1 1.909 1 1 1 H68 bmse000702 1 7 1 1.795 1 1 1 H62 bmse000702 1 7 1 1.795 1 1 1 H60 bmse000702 1 7 1 1.795 1 1 1 H63 bmse000702 1 7 1 1.795 1 1 1 H61 bmse000702 1 7 1 1.795 1 1 1 H64 bmse000702 1 7 1 1.795 1 1 1 H48 bmse000702 1 7 1 1.795 1 1 1 H49 bmse000702 1 7 1 1.795 1 1 1 H42 bmse000702 1 7 1 1.795 1 1 1 H43 bmse000702 1 7 1 1.795 1 1 1 H56 bmse000702 1 7 1 1.795 1 1 1 H57 bmse000702 1 7 1 1.795 1 1 1 H40 bmse000702 1 7 1 1.795 1 1 1 H41 bmse000702 1 7 1 1.795 1 1 1 H50 bmse000702 1 7 1 1.795 1 1 1 H51 bmse000702 1 7 1 1.795 1 1 1 H54 bmse000702 1 7 1 1.795 1 1 1 H55 bmse000702 1 7 1 1.795 1 1 1 H35 bmse000702 1 7 1 1.795 1 1 1 H46 bmse000702 1 7 1 1.795 1 1 1 H38 bmse000702 1 7 1 1.795 1 1 1 H39 bmse000702 1 7 1 1.795 1 1 1 H67 bmse000702 1 7 1 1.795 1 1 1 H66 bmse000702 1 7 1 1.795 1 1 1 H68 bmse000702 1 8 1 1.602 1 1 1 H62 bmse000702 1 8 1 1.602 1 1 1 H60 bmse000702 1 8 1 1.602 1 1 1 H63 bmse000702 1 8 1 1.602 1 1 1 H61 bmse000702 1 8 1 1.602 1 1 1 H64 bmse000702 1 8 1 1.602 1 1 1 H48 bmse000702 1 8 1 1.602 1 1 1 H49 bmse000702 1 8 1 1.602 1 1 1 H42 bmse000702 1 8 1 1.602 1 1 1 H43 bmse000702 1 8 1 1.602 1 1 1 H56 bmse000702 1 8 1 1.602 1 1 1 H57 bmse000702 1 8 1 1.602 1 1 1 H40 bmse000702 1 8 1 1.602 1 1 1 H41 bmse000702 1 8 1 1.602 1 1 1 H50 bmse000702 1 8 1 1.602 1 1 1 H51 bmse000702 1 8 1 1.602 1 1 1 H54 bmse000702 1 8 1 1.602 1 1 1 H55 bmse000702 1 8 1 1.602 1 1 1 H35 bmse000702 1 8 1 1.602 1 1 1 H46 bmse000702 1 8 1 1.602 1 1 1 H38 bmse000702 1 8 1 1.602 1 1 1 H39 bmse000702 1 8 1 1.602 1 1 1 H67 bmse000702 1 8 1 1.602 1 1 1 H66 bmse000702 1 8 1 1.602 1 1 1 H68 bmse000702 1 9 1 1.276 1 1 1 H62 bmse000702 1 9 1 1.276 1 1 1 H60 bmse000702 1 9 1 1.276 1 1 1 H63 bmse000702 1 9 1 1.276 1 1 1 H61 bmse000702 1 9 1 1.276 1 1 1 H64 bmse000702 1 9 1 1.276 1 1 1 H48 bmse000702 1 9 1 1.276 1 1 1 H49 bmse000702 1 9 1 1.276 1 1 1 H42 bmse000702 1 9 1 1.276 1 1 1 H43 bmse000702 1 9 1 1.276 1 1 1 H56 bmse000702 1 9 1 1.276 1 1 1 H57 bmse000702 1 9 1 1.276 1 1 1 H40 bmse000702 1 9 1 1.276 1 1 1 H41 bmse000702 1 9 1 1.276 1 1 1 H50 bmse000702 1 9 1 1.276 1 1 1 H51 bmse000702 1 9 1 1.276 1 1 1 H54 bmse000702 1 9 1 1.276 1 1 1 H55 bmse000702 1 9 1 1.276 1 1 1 H35 bmse000702 1 9 1 1.276 1 1 1 H46 bmse000702 1 9 1 1.276 1 1 1 H38 bmse000702 1 9 1 1.276 1 1 1 H39 bmse000702 1 9 1 1.276 1 1 1 H67 bmse000702 1 9 1 1.276 1 1 1 H66 bmse000702 1 9 1 1.276 1 1 1 H68 bmse000702 1 10 1 1.031 1 1 1 H62 bmse000702 1 10 1 1.031 1 1 1 H60 bmse000702 1 10 1 1.031 1 1 1 H63 bmse000702 1 10 1 1.031 1 1 1 H61 bmse000702 1 10 1 1.031 1 1 1 H64 bmse000702 1 10 1 1.031 1 1 1 H48 bmse000702 1 10 1 1.031 1 1 1 H49 bmse000702 1 10 1 1.031 1 1 1 H42 bmse000702 1 10 1 1.031 1 1 1 H43 bmse000702 1 10 1 1.031 1 1 1 H56 bmse000702 1 10 1 1.031 1 1 1 H57 bmse000702 1 10 1 1.031 1 1 1 H40 bmse000702 1 10 1 1.031 1 1 1 H41 bmse000702 1 10 1 1.031 1 1 1 H50 bmse000702 1 10 1 1.031 1 1 1 H51 bmse000702 1 10 1 1.031 1 1 1 H54 bmse000702 1 10 1 1.031 1 1 1 H55 bmse000702 1 10 1 1.031 1 1 1 H35 bmse000702 1 10 1 1.031 1 1 1 H46 bmse000702 1 10 1 1.031 1 1 1 H38 bmse000702 1 10 1 1.031 1 1 1 H39 bmse000702 1 10 1 1.031 1 1 1 H67 bmse000702 1 10 1 1.031 1 1 1 H66 bmse000702 1 10 1 1.031 1 1 1 H68 bmse000702 1 11 1 0.949 1 1 1 H29 bmse000702 1 11 1 0.949 1 1 1 H31 bmse000702 1 11 1 0.949 1 1 1 H30 bmse000702 1 12 1 0.915 1 1 1 H36 bmse000702 1 12 1 0.915 1 1 1 H37 bmse000702 1 12 1 0.915 1 1 1 H35 bmse000702 1 13 1 0.682 1 1 1 H32 bmse000702 1 13 1 0.682 1 1 1 H34 bmse000702 1 13 1 0.682 1 1 1 H33 bmse000702 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000702 1 2 bmse000702 1 3 bmse000702 1 4 bmse000702 1 5 bmse000702 1 6 bmse000702 1 7 bmse000702 1 8 bmse000702 1 9 bmse000702 1 10 bmse000702 1 11 bmse000702 1 12 bmse000702 1 13 bmse000702 1 14 bmse000702 1 15 bmse000702 1 16 bmse000702 1 17 bmse000702 1 18 bmse000702 1 19 bmse000702 1 20 bmse000702 1 21 bmse000702 1 22 bmse000702 1 23 bmse000702 1 24 bmse000702 1 25 bmse000702 1 26 bmse000702 1 27 bmse000702 1 28 bmse000702 1 29 bmse000702 1 30 bmse000702 1 31 bmse000702 1 32 bmse000702 1 33 bmse000702 1 34 bmse000702 1 35 bmse000702 1 36 bmse000702 1 37 bmse000702 1 38 bmse000702 1 39 bmse000702 1 40 bmse000702 1 41 bmse000702 1 42 bmse000702 1 43 bmse000702 1 44 bmse000702 1 45 bmse000702 1 46 bmse000702 1 47 bmse000702 1 48 bmse000702 1 49 bmse000702 1 50 bmse000702 1 51 bmse000702 1 52 bmse000702 1 53 bmse000702 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 8.693 Height bmse000702 1 2 7.443 Height bmse000702 1 3 8.796 Height bmse000702 1 4 4.788 Height bmse000702 1 5 6.822 Height bmse000702 1 6 8.941 Height bmse000702 1 7 6.696 Height bmse000702 1 8 2.698 Height bmse000702 1 9 3.933 Height bmse000702 1 10 4.397 Height bmse000702 1 11 8.455 Height bmse000702 1 12 6.496 Height bmse000702 1 13 6.603 Height bmse000702 1 14 5.047 Height bmse000702 1 15 8.322 Height bmse000702 1 16 8.176 Height bmse000702 1 17 5.209 Height bmse000702 1 18 10.477 Height bmse000702 1 19 9.220 Height bmse000702 1 20 11.225 Height bmse000702 1 21 14.931 Height bmse000702 1 22 7.343 Height bmse000702 1 23 13.250 Height bmse000702 1 24 9.792 Height bmse000702 1 25 22.821 Height bmse000702 1 26 22.335 Height bmse000702 1 27 8.309 Height bmse000702 1 28 9.979 Height bmse000702 1 29 30.155 Height bmse000702 1 30 29.535 Height bmse000702 1 31 14.649 Height bmse000702 1 32 14.241 Height bmse000702 1 33 16.602 Height bmse000702 1 34 16.925 Height bmse000702 1 35 12.395 Height bmse000702 1 36 10.275 Height bmse000702 1 37 7.979 Height bmse000702 1 38 8.898 Height bmse000702 1 39 7.475 Height bmse000702 1 40 7.497 Height bmse000702 1 41 20.640 Height bmse000702 1 42 25.396 Height bmse000702 1 43 24.288 Height bmse000702 1 44 23.206 Height bmse000702 1 45 17.763 Height bmse000702 1 46 35.386 Height bmse000702 1 47 5.957 Height bmse000702 1 48 9.821 Height bmse000702 1 49 4.803 Height bmse000702 1 50 53.771 Height bmse000702 1 51 51.058 Height bmse000702 1 52 97.678 Height bmse000702 1 53 96.771 Height bmse000702 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.013 bmse000702 1 2 1 4.000 bmse000702 1 3 1 3.989 bmse000702 1 4 1 3.523 bmse000702 1 5 1 3.509 bmse000702 1 6 1 3.501 bmse000702 1 7 1 3.492 bmse000702 1 8 1 2.326 bmse000702 1 9 1 2.316 bmse000702 1 10 1 2.307 bmse000702 1 11 1 2.296 bmse000702 1 12 1 2.286 bmse000702 1 13 1 2.277 bmse000702 1 14 1 2.267 bmse000702 1 15 1 2.187 bmse000702 1 16 1 2.172 bmse000702 1 17 1 2.157 bmse000702 1 18 1 2.023 bmse000702 1 19 1 2.004 bmse000702 1 20 1 1.922 bmse000702 1 21 1 1.908 bmse000702 1 22 1 1.816 bmse000702 1 23 1 1.790 bmse000702 1 24 1 1.761 bmse000702 1 25 1 1.642 bmse000702 1 26 1 1.628 bmse000702 1 27 1 1.587 bmse000702 1 28 1 1.561 bmse000702 1 29 1 1.440 bmse000702 1 30 1 1.423 bmse000702 1 31 1 1.396 bmse000702 1 32 1 1.372 bmse000702 1 33 1 1.355 bmse000702 1 34 1 1.331 bmse000702 1 35 1 1.307 bmse000702 1 36 1 1.298 bmse000702 1 37 1 1.288 bmse000702 1 38 1 1.279 bmse000702 1 39 1 1.270 bmse000702 1 40 1 1.249 bmse000702 1 41 1 1.210 bmse000702 1 42 1 1.193 bmse000702 1 43 1 1.169 bmse000702 1 44 1 1.156 bmse000702 1 45 1 1.137 bmse000702 1 46 1 1.109 bmse000702 1 47 1 1.058 bmse000702 1 48 1 1.033 bmse000702 1 49 1 1.005 bmse000702 1 50 1 0.954 bmse000702 1 51 1 0.941 bmse000702 1 52 1 0.915 bmse000702 1 53 1 0.682 bmse000702 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000702 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000702 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000702 2 2 $software_2 bmse000702 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000702 2 2 bmse000702 2 3 bmse000702 2 4 bmse000702 2 5 bmse000702 2 6 bmse000702 2 7 bmse000702 2 8 bmse000702 2 9 bmse000702 2 10 bmse000702 2 11 bmse000702 2 12 bmse000702 2 13 bmse000702 2 14 bmse000702 2 15 bmse000702 2 16 bmse000702 2 17 bmse000702 2 18 bmse000702 2 19 bmse000702 2 20 bmse000702 2 21 bmse000702 2 22 bmse000702 2 23 bmse000702 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.099 bmse000702 2 2 1 71.808 bmse000702 2 3 1 68.013 bmse000702 2 4 1 57.199 bmse000702 2 5 1 49.452 bmse000702 2 6 1 43.615 bmse000702 2 7 1 40.966 bmse000702 2 8 1 40.837 bmse000702 2 9 1 36.599 bmse000702 2 10 1 36.552 bmse000702 2 11 1 36.289 bmse000702 2 12 1 35.825 bmse000702 2 13 1 35.22 bmse000702 2 14 1 31.896 bmse000702 2 15 1 31.775 bmse000702 2 16 1 30.844 bmse000702 2 17 1 29.65 bmse000702 2 18 1 28.849 bmse000702 2 19 1 24.991 bmse000702 2 20 1 24.008 bmse000702 2 21 1 21.577 bmse000702 2 22 1 18.645 bmse000702 2 23 1 12.364 bmse000702 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 177.099 1 1 1 C22 bmse000702 2 2 1 71.808 1 1 1 C15 bmse000702 2 3 1 68.013 1 1 1 C21 bmse000702 2 4 1 57.199 1 1 1 C18 bmse000702 2 4 1 57.199 1 1 1 C17 bmse000702 2 5 1 49.452 1 1 1 C20 bmse000702 2 6 1 43.615 1 1 1 C23 bmse000702 2 7 1 40.966 1 1 1 C24 bmse000702 2 8 1 40.837 1 1 1 C19 bmse000702 2 9 1 36.599 1 1 1 C11 bmse000702 2 9 1 36.599 1 1 1 C9 bmse000702 2 9 1 36.599 1 1 1 C6 bmse000702 2 9 1 36.599 1 1 1 C13 bmse000702 2 9 1 36.599 1 1 1 C5 bmse000702 2 9 1 36.599 1 1 1 C10 bmse000702 2 9 1 36.599 1 1 1 C12 bmse000702 2 9 1 36.599 1 1 1 C8 bmse000702 2 9 1 36.599 1 1 1 C4 bmse000702 2 9 1 36.599 1 1 1 C7 bmse000702 2 10 1 36.552 1 1 1 C11 bmse000702 2 10 1 36.552 1 1 1 C9 bmse000702 2 10 1 36.552 1 1 1 C6 bmse000702 2 10 1 36.552 1 1 1 C13 bmse000702 2 10 1 36.552 1 1 1 C5 bmse000702 2 10 1 36.552 1 1 1 C10 bmse000702 2 10 1 36.552 1 1 1 C12 bmse000702 2 10 1 36.552 1 1 1 C8 bmse000702 2 10 1 36.552 1 1 1 C4 bmse000702 2 10 1 36.552 1 1 1 C7 bmse000702 2 11 1 36.289 1 1 1 C14 bmse000702 2 11 1 36.289 1 1 1 C16 bmse000702 2 12 1 35.825 1 1 1 C14 bmse000702 2 12 1 35.825 1 1 1 C16 bmse000702 2 13 1 35.22 1 1 1 C11 bmse000702 2 13 1 35.22 1 1 1 C9 bmse000702 2 13 1 35.22 1 1 1 C6 bmse000702 2 13 1 35.22 1 1 1 C13 bmse000702 2 13 1 35.22 1 1 1 C5 bmse000702 2 13 1 35.22 1 1 1 C10 bmse000702 2 13 1 35.22 1 1 1 C12 bmse000702 2 13 1 35.22 1 1 1 C8 bmse000702 2 13 1 35.22 1 1 1 C4 bmse000702 2 13 1 35.22 1 1 1 C7 bmse000702 2 14 1 31.896 1 1 1 C11 bmse000702 2 14 1 31.896 1 1 1 C9 bmse000702 2 14 1 31.896 1 1 1 C6 bmse000702 2 14 1 31.896 1 1 1 C13 bmse000702 2 14 1 31.896 1 1 1 C5 bmse000702 2 14 1 31.896 1 1 1 C10 bmse000702 2 14 1 31.896 1 1 1 C12 bmse000702 2 14 1 31.896 1 1 1 C8 bmse000702 2 14 1 31.896 1 1 1 C4 bmse000702 2 14 1 31.896 1 1 1 C7 bmse000702 2 15 1 31.775 1 1 1 C11 bmse000702 2 15 1 31.775 1 1 1 C9 bmse000702 2 15 1 31.775 1 1 1 C6 bmse000702 2 15 1 31.775 1 1 1 C13 bmse000702 2 15 1 31.775 1 1 1 C5 bmse000702 2 15 1 31.775 1 1 1 C10 bmse000702 2 15 1 31.775 1 1 1 C12 bmse000702 2 15 1 31.775 1 1 1 C8 bmse000702 2 15 1 31.775 1 1 1 C4 bmse000702 2 15 1 31.775 1 1 1 C7 bmse000702 2 16 1 30.844 1 1 1 C11 bmse000702 2 16 1 30.844 1 1 1 C9 bmse000702 2 16 1 30.844 1 1 1 C6 bmse000702 2 16 1 30.844 1 1 1 C13 bmse000702 2 16 1 30.844 1 1 1 C5 bmse000702 2 16 1 30.844 1 1 1 C10 bmse000702 2 16 1 30.844 1 1 1 C12 bmse000702 2 16 1 30.844 1 1 1 C8 bmse000702 2 16 1 30.844 1 1 1 C4 bmse000702 2 16 1 30.844 1 1 1 C7 bmse000702 2 17 1 29.65 1 1 1 C11 bmse000702 2 17 1 29.65 1 1 1 C9 bmse000702 2 17 1 29.65 1 1 1 C6 bmse000702 2 17 1 29.65 1 1 1 C13 bmse000702 2 17 1 29.65 1 1 1 C5 bmse000702 2 17 1 29.65 1 1 1 C10 bmse000702 2 17 1 29.65 1 1 1 C12 bmse000702 2 17 1 29.65 1 1 1 C8 bmse000702 2 17 1 29.65 1 1 1 C4 bmse000702 2 17 1 29.65 1 1 1 C7 bmse000702 2 18 1 28.849 1 1 1 C11 bmse000702 2 18 1 28.849 1 1 1 C9 bmse000702 2 18 1 28.849 1 1 1 C6 bmse000702 2 18 1 28.849 1 1 1 C13 bmse000702 2 18 1 28.849 1 1 1 C5 bmse000702 2 18 1 28.849 1 1 1 C10 bmse000702 2 18 1 28.849 1 1 1 C12 bmse000702 2 18 1 28.849 1 1 1 C8 bmse000702 2 18 1 28.849 1 1 1 C4 bmse000702 2 18 1 28.849 1 1 1 C7 bmse000702 2 19 1 24.991 1 1 1 C11 bmse000702 2 19 1 24.991 1 1 1 C9 bmse000702 2 19 1 24.991 1 1 1 C6 bmse000702 2 19 1 24.991 1 1 1 C13 bmse000702 2 19 1 24.991 1 1 1 C5 bmse000702 2 19 1 24.991 1 1 1 C10 bmse000702 2 19 1 24.991 1 1 1 C12 bmse000702 2 19 1 24.991 1 1 1 C8 bmse000702 2 19 1 24.991 1 1 1 C4 bmse000702 2 19 1 24.991 1 1 1 C7 bmse000702 2 20 1 24.008 1 1 1 C3 bmse000702 2 21 1 21.577 1 1 1 C11 bmse000702 2 21 1 21.577 1 1 1 C9 bmse000702 2 21 1 21.577 1 1 1 C6 bmse000702 2 21 1 21.577 1 1 1 C13 bmse000702 2 21 1 21.577 1 1 1 C5 bmse000702 2 21 1 21.577 1 1 1 C10 bmse000702 2 21 1 21.577 1 1 1 C12 bmse000702 2 21 1 21.577 1 1 1 C8 bmse000702 2 21 1 21.577 1 1 1 C4 bmse000702 2 21 1 21.577 1 1 1 C7 bmse000702 2 22 1 18.645 1 1 1 C1 bmse000702 2 23 1 12.364 1 1 1 C2 bmse000702 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000702 2 2 bmse000702 2 3 bmse000702 2 4 bmse000702 2 5 bmse000702 2 6 bmse000702 2 7 bmse000702 2 8 bmse000702 2 9 bmse000702 2 10 bmse000702 2 11 bmse000702 2 12 bmse000702 2 13 bmse000702 2 14 bmse000702 2 15 bmse000702 2 16 bmse000702 2 17 bmse000702 2 18 bmse000702 2 19 bmse000702 2 20 bmse000702 2 21 bmse000702 2 22 bmse000702 2 23 bmse000702 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.315 Height bmse000702 2 2 9.495 Height bmse000702 2 3 10.574 Height bmse000702 2 4 13.124 Height bmse000702 2 5 10.266 Height bmse000702 2 6 14.922 Height bmse000702 2 7 9.832 Height bmse000702 2 8 12.907 Height bmse000702 2 9 8.680 Height bmse000702 2 10 10.302 Height bmse000702 2 11 12.744 Height bmse000702 2 12 12.908 Height bmse000702 2 13 8.795 Height bmse000702 2 14 9.561 Height bmse000702 2 15 12.253 Height bmse000702 2 16 7.273 Height bmse000702 2 17 7.997 Height bmse000702 2 18 8.006 Height bmse000702 2 19 8.986 Height bmse000702 2 20 14.470 Height bmse000702 2 21 8.618 Height bmse000702 2 22 13.947 Height bmse000702 2 23 18.813 Height bmse000702 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 177.122 bmse000702 2 2 1 71.822 bmse000702 2 3 1 68.018 bmse000702 2 4 1 57.213 bmse000702 2 5 1 49.466 bmse000702 2 6 1 43.625 bmse000702 2 7 1 40.979 bmse000702 2 8 1 40.851 bmse000702 2 9 1 36.609 bmse000702 2 10 1 36.546 bmse000702 2 11 1 36.294 bmse000702 2 12 1 35.833 bmse000702 2 13 1 35.220 bmse000702 2 14 1 31.895 bmse000702 2 15 1 31.789 bmse000702 2 16 1 30.853 bmse000702 2 17 1 29.663 bmse000702 2 18 1 28.858 bmse000702 2 19 1 25.001 bmse000702 2 20 1 24.018 bmse000702 2 21 1 21.574 bmse000702 2 22 1 18.655 bmse000702 2 23 1 12.376 bmse000702 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000702 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000702 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000702 3 2 $software_2 bmse000702 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000702 3 2 bmse000702 3 3 bmse000702 3 4 bmse000702 3 5 bmse000702 3 6 bmse000702 3 7 bmse000702 3 8 bmse000702 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 71.807 bmse000702 3 2 1 68.013 bmse000702 3 3 1 57.199 bmse000702 3 4 1 57.095 bmse000702 3 5 1 49.451 bmse000702 3 6 1 40.836 bmse000702 3 7 1 36.287 bmse000702 3 8 1 35.824 bmse000702 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 71.807 1 1 1 C15 bmse000702 3 2 1 68.013 1 1 1 C21 bmse000702 3 3 1 57.199 1 1 1 C18 bmse000702 3 3 1 57.199 1 1 1 C17 bmse000702 3 4 1 57.095 1 1 1 C18 bmse000702 3 4 1 57.095 1 1 1 C17 bmse000702 3 5 1 49.451 1 1 1 C20 bmse000702 3 6 1 40.836 1 1 1 C19 bmse000702 3 7 1 36.287 1 1 1 C14 bmse000702 3 7 1 36.287 1 1 1 C16 bmse000702 3 8 1 35.824 1 1 1 C14 bmse000702 3 8 1 35.824 1 1 1 C16 bmse000702 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000702 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000702 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000702 4 2 $software_2 bmse000702 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000702 4 2 bmse000702 4 3 bmse000702 4 4 bmse000702 4 5 bmse000702 4 6 bmse000702 4 7 bmse000702 4 8 bmse000702 4 9 bmse000702 4 10 bmse000702 4 11 bmse000702 4 12 bmse000702 4 13 bmse000702 4 14 bmse000702 4 15 bmse000702 4 16 bmse000702 4 17 bmse000702 4 18 bmse000702 4 19 bmse000702 4 20 bmse000702 4 21 bmse000702 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 71.807 positive bmse000702 4 2 1 68.012 positive bmse000702 4 3 1 57.199 positive bmse000702 4 4 1 57.095 positive bmse000702 4 5 1 49.451 positive bmse000702 4 6 1 40.966 negative bmse000702 4 7 1 40.836 positive bmse000702 4 8 1 36.597 negative bmse000702 4 9 1 36.287 positive bmse000702 4 10 1 35.824 positive bmse000702 4 11 1 35.22 negative bmse000702 4 12 1 31.896 negative bmse000702 4 13 1 31.775 negative bmse000702 4 14 1 30.843 negative bmse000702 4 15 1 29.648 negative bmse000702 4 16 1 28.848 negative bmse000702 4 17 1 24.99 negative bmse000702 4 18 1 24.007 positive bmse000702 4 19 1 21.576 negative bmse000702 4 20 1 18.645 positive bmse000702 4 21 1 12.363 positive bmse000702 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 71.807 1 1 1 C15 bmse000702 4 2 1 68.012 1 1 1 C21 bmse000702 4 3 1 57.199 1 1 1 C18 bmse000702 4 3 1 57.199 1 1 1 C17 bmse000702 4 4 1 57.095 1 1 1 C18 bmse000702 4 4 1 57.095 1 1 1 C17 bmse000702 4 5 1 49.451 1 1 1 C20 bmse000702 4 6 1 40.966 1 1 1 C11 bmse000702 4 7 1 40.836 1 1 1 C19 bmse000702 4 8 1 36.597 1 1 1 C11 bmse000702 4 8 1 36.597 1 1 1 C9 bmse000702 4 8 1 36.597 1 1 1 C6 bmse000702 4 8 1 36.597 1 1 1 C13 bmse000702 4 8 1 36.597 1 1 1 C5 bmse000702 4 8 1 36.597 1 1 1 C10 bmse000702 4 8 1 36.597 1 1 1 C12 bmse000702 4 8 1 36.597 1 1 1 C8 bmse000702 4 8 1 36.597 1 1 1 C4 bmse000702 4 8 1 36.597 1 1 1 C7 bmse000702 4 9 1 36.287 1 1 1 C14 bmse000702 4 9 1 36.287 1 1 1 C16 bmse000702 4 10 1 35.824 1 1 1 C14 bmse000702 4 10 1 35.824 1 1 1 C16 bmse000702 4 11 1 35.22 1 1 1 C11 bmse000702 4 11 1 35.22 1 1 1 C9 bmse000702 4 11 1 35.22 1 1 1 C6 bmse000702 4 11 1 35.22 1 1 1 C13 bmse000702 4 11 1 35.22 1 1 1 C5 bmse000702 4 11 1 35.22 1 1 1 C10 bmse000702 4 11 1 35.22 1 1 1 C12 bmse000702 4 11 1 35.22 1 1 1 C8 bmse000702 4 11 1 35.22 1 1 1 C4 bmse000702 4 11 1 35.22 1 1 1 C7 bmse000702 4 12 1 31.896 1 1 1 C11 bmse000702 4 12 1 31.896 1 1 1 C9 bmse000702 4 12 1 31.896 1 1 1 C6 bmse000702 4 12 1 31.896 1 1 1 C13 bmse000702 4 12 1 31.896 1 1 1 C5 bmse000702 4 12 1 31.896 1 1 1 C10 bmse000702 4 12 1 31.896 1 1 1 C12 bmse000702 4 12 1 31.896 1 1 1 C8 bmse000702 4 12 1 31.896 1 1 1 C4 bmse000702 4 12 1 31.896 1 1 1 C7 bmse000702 4 13 1 31.775 1 1 1 C11 bmse000702 4 13 1 31.775 1 1 1 C9 bmse000702 4 13 1 31.775 1 1 1 C6 bmse000702 4 13 1 31.775 1 1 1 C13 bmse000702 4 13 1 31.775 1 1 1 C5 bmse000702 4 13 1 31.775 1 1 1 C10 bmse000702 4 13 1 31.775 1 1 1 C12 bmse000702 4 13 1 31.775 1 1 1 C8 bmse000702 4 13 1 31.775 1 1 1 C4 bmse000702 4 13 1 31.775 1 1 1 C7 bmse000702 4 14 1 30.843 1 1 1 C11 bmse000702 4 14 1 30.843 1 1 1 C9 bmse000702 4 14 1 30.843 1 1 1 C6 bmse000702 4 14 1 30.843 1 1 1 C13 bmse000702 4 14 1 30.843 1 1 1 C5 bmse000702 4 14 1 30.843 1 1 1 C10 bmse000702 4 14 1 30.843 1 1 1 C12 bmse000702 4 14 1 30.843 1 1 1 C8 bmse000702 4 14 1 30.843 1 1 1 C4 bmse000702 4 14 1 30.843 1 1 1 C7 bmse000702 4 15 1 29.648 1 1 1 C11 bmse000702 4 15 1 29.648 1 1 1 C9 bmse000702 4 15 1 29.648 1 1 1 C6 bmse000702 4 15 1 29.648 1 1 1 C13 bmse000702 4 15 1 29.648 1 1 1 C5 bmse000702 4 15 1 29.648 1 1 1 C10 bmse000702 4 15 1 29.648 1 1 1 C12 bmse000702 4 15 1 29.648 1 1 1 C8 bmse000702 4 15 1 29.648 1 1 1 C4 bmse000702 4 15 1 29.648 1 1 1 C7 bmse000702 4 16 1 28.848 1 1 1 C11 bmse000702 4 16 1 28.848 1 1 1 C9 bmse000702 4 16 1 28.848 1 1 1 C6 bmse000702 4 16 1 28.848 1 1 1 C13 bmse000702 4 16 1 28.848 1 1 1 C5 bmse000702 4 16 1 28.848 1 1 1 C10 bmse000702 4 16 1 28.848 1 1 1 C12 bmse000702 4 16 1 28.848 1 1 1 C8 bmse000702 4 16 1 28.848 1 1 1 C4 bmse000702 4 16 1 28.848 1 1 1 C7 bmse000702 4 17 1 24.99 1 1 1 C11 bmse000702 4 17 1 24.99 1 1 1 C9 bmse000702 4 17 1 24.99 1 1 1 C6 bmse000702 4 17 1 24.99 1 1 1 C13 bmse000702 4 17 1 24.99 1 1 1 C5 bmse000702 4 17 1 24.99 1 1 1 C10 bmse000702 4 17 1 24.99 1 1 1 C12 bmse000702 4 17 1 24.99 1 1 1 C8 bmse000702 4 17 1 24.99 1 1 1 C4 bmse000702 4 17 1 24.99 1 1 1 C7 bmse000702 4 18 1 24.007 1 1 1 C3 bmse000702 4 19 1 21.576 1 1 1 C11 bmse000702 4 19 1 21.576 1 1 1 C9 bmse000702 4 19 1 21.576 1 1 1 C6 bmse000702 4 19 1 21.576 1 1 1 C13 bmse000702 4 19 1 21.576 1 1 1 C5 bmse000702 4 19 1 21.576 1 1 1 C10 bmse000702 4 19 1 21.576 1 1 1 C12 bmse000702 4 19 1 21.576 1 1 1 C8 bmse000702 4 19 1 21.576 1 1 1 C4 bmse000702 4 19 1 21.576 1 1 1 C7 bmse000702 4 20 1 18.645 1 1 1 C1 bmse000702 4 21 1 12.363 1 1 1 C2 bmse000702 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000702 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000702 5 2 C 13 'Full C' 18854.049891114 bmse000702 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000702 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000702 5 2 bmse000702 5 3 bmse000702 5 4 bmse000702 5 5 bmse000702 5 6 bmse000702 5 7 bmse000702 5 8 bmse000702 5 9 bmse000702 5 10 bmse000702 5 11 bmse000702 5 12 bmse000702 5 13 bmse000702 5 14 bmse000702 5 15 bmse000702 5 16 bmse000702 5 17 bmse000702 5 18 bmse000702 5 19 bmse000702 5 20 bmse000702 5 21 bmse000702 5 22 bmse000702 5 23 bmse000702 5 24 bmse000702 5 25 bmse000702 5 26 bmse000702 5 27 bmse000702 5 28 bmse000702 5 29 bmse000702 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.517 bmse000702 5 1 2 71.799 bmse000702 5 2 1 4.007 bmse000702 5 2 2 68.038 bmse000702 5 3 1 1.154 bmse000702 5 3 2 57.049 bmse000702 5 4 1 1.580 bmse000702 5 4 2 49.391 bmse000702 5 5 1 2.012 bmse000702 5 5 2 40.866 bmse000702 5 6 1 1.207 bmse000702 5 6 2 40.878 bmse000702 5 7 1 1.435 bmse000702 5 7 2 40.743 bmse000702 5 8 1 1.778 bmse000702 5 8 2 36.486 bmse000702 5 9 1 1.035 bmse000702 5 9 2 36.472 bmse000702 5 10 1 1.448 bmse000702 5 10 2 35.980 bmse000702 5 11 1 1.636 bmse000702 5 11 2 35.178 bmse000702 5 12 1 1.187 bmse000702 5 12 2 35.164 bmse000702 5 13 1 1.815 bmse000702 5 13 2 31.890 bmse000702 5 14 1 1.290 bmse000702 5 14 2 31.890 bmse000702 5 15 1 2.299 bmse000702 5 15 2 31.810 bmse000702 5 16 1 2.185 bmse000702 5 16 2 31.810 bmse000702 5 17 1 1.649 bmse000702 5 17 2 30.754 bmse000702 5 18 1 1.344 bmse000702 5 18 2 30.754 bmse000702 5 19 1 1.916 bmse000702 5 19 2 29.585 bmse000702 5 20 1 1.391 bmse000702 5 20 2 29.600 bmse000702 5 21 1 1.905 bmse000702 5 21 2 28.772 bmse000702 5 22 1 1.339 bmse000702 5 22 2 28.772 bmse000702 5 23 1 1.643 bmse000702 5 23 2 24.913 bmse000702 5 24 1 1.121 bmse000702 5 24 2 24.913 bmse000702 5 25 1 0.914 bmse000702 5 25 2 23.947 bmse000702 5 26 1 1.430 bmse000702 5 26 2 21.544 bmse000702 5 27 1 1.213 bmse000702 5 27 2 21.581 bmse000702 5 28 1 0.948 bmse000702 5 28 2 18.606 bmse000702 5 29 1 0.680 bmse000702 5 29 2 12.343 bmse000702 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.517 1 1 1 H59 ? bmse000702 5 1 2 71.799 1 1 1 C15 ? bmse000702 5 2 1 4.007 1 1 1 H65 'Long range coupling with peak(s) to c22' bmse000702 5 2 2 68.038 1 1 1 C21 'Long range coupling with peak(s) to c22' bmse000702 5 3 1 1.154 1 1 1 H62 ? bmse000702 5 3 1 1.154 1 1 1 H61 ? bmse000702 5 3 2 57.049 1 1 1 C18 ? bmse000702 5 3 2 57.049 1 1 1 C17 ? bmse000702 5 4 1 1.580 1 1 1 H64 ? bmse000702 5 4 2 49.391 1 1 1 C20 ? bmse000702 5 5 1 2.012 1 1 1 H52 ? bmse000702 5 5 1 2.012 1 1 1 H53 ? bmse000702 5 5 2 40.866 1 1 1 C11 ? bmse000702 5 6 1 1.207 1 1 1 H52 ? bmse000702 5 6 1 1.207 1 1 1 H53 ? bmse000702 5 6 2 40.878 1 1 1 C11 ? bmse000702 5 7 1 1.435 1 1 1 H63 ? bmse000702 5 7 2 40.743 1 1 1 C19 ? bmse000702 5 8 1 1.778 1 1 1 H62 ? bmse000702 5 8 1 1.778 1 1 1 H60 ? bmse000702 5 8 1 1.778 1 1 1 H63 ? bmse000702 5 8 1 1.778 1 1 1 H61 ? bmse000702 5 8 1 1.778 1 1 1 H64 ? bmse000702 5 8 1 1.778 1 1 1 H48 ? bmse000702 5 8 1 1.778 1 1 1 H49 ? bmse000702 5 8 1 1.778 1 1 1 H42 ? bmse000702 5 8 1 1.778 1 1 1 H43 ? bmse000702 5 8 1 1.778 1 1 1 H56 ? bmse000702 5 8 1 1.778 1 1 1 H57 ? bmse000702 5 8 1 1.778 1 1 1 H40 ? bmse000702 5 8 1 1.778 1 1 1 H41 ? bmse000702 5 8 1 1.778 1 1 1 H50 ? bmse000702 5 8 1 1.778 1 1 1 H51 ? bmse000702 5 8 1 1.778 1 1 1 H54 ? bmse000702 5 8 1 1.778 1 1 1 H55 ? bmse000702 5 8 1 1.778 1 1 1 H35 ? bmse000702 5 8 1 1.778 1 1 1 H46 ? bmse000702 5 8 1 1.778 1 1 1 H38 ? bmse000702 5 8 1 1.778 1 1 1 H39 ? bmse000702 5 8 1 1.778 1 1 1 H67 ? bmse000702 5 8 1 1.778 1 1 1 H66 ? bmse000702 5 8 1 1.778 1 1 1 H68 ? bmse000702 5 8 2 36.486 1 1 1 C11 ? bmse000702 5 8 2 36.486 1 1 1 C9 ? bmse000702 5 8 2 36.486 1 1 1 C6 ? bmse000702 5 8 2 36.486 1 1 1 C13 ? bmse000702 5 8 2 36.486 1 1 1 C5 ? bmse000702 5 8 2 36.486 1 1 1 C10 ? bmse000702 5 8 2 36.486 1 1 1 C12 ? bmse000702 5 8 2 36.486 1 1 1 C8 ? bmse000702 5 8 2 36.486 1 1 1 C4 ? bmse000702 5 9 1 1.035 1 1 1 H62 ? bmse000702 5 9 1 1.035 1 1 1 H60 ? bmse000702 5 9 1 1.035 1 1 1 H63 ? bmse000702 5 9 1 1.035 1 1 1 H61 ? bmse000702 5 9 1 1.035 1 1 1 H64 ? bmse000702 5 9 1 1.035 1 1 1 H48 ? bmse000702 5 9 1 1.035 1 1 1 H49 ? bmse000702 5 9 1 1.035 1 1 1 H42 ? bmse000702 5 9 1 1.035 1 1 1 H43 ? bmse000702 5 9 1 1.035 1 1 1 H56 ? bmse000702 5 9 1 1.035 1 1 1 H57 ? bmse000702 5 9 1 1.035 1 1 1 H40 ? bmse000702 5 9 1 1.035 1 1 1 H41 ? bmse000702 5 9 1 1.035 1 1 1 H50 ? bmse000702 5 9 1 1.035 1 1 1 H51 ? bmse000702 5 9 1 1.035 1 1 1 H54 ? bmse000702 5 9 1 1.035 1 1 1 H55 ? bmse000702 5 9 1 1.035 1 1 1 H35 ? bmse000702 5 9 1 1.035 1 1 1 H46 ? bmse000702 5 9 1 1.035 1 1 1 H38 ? bmse000702 5 9 1 1.035 1 1 1 H39 ? bmse000702 5 9 1 1.035 1 1 1 H67 ? bmse000702 5 9 1 1.035 1 1 1 H66 ? bmse000702 5 9 1 1.035 1 1 1 H68 ? bmse000702 5 9 2 36.472 1 1 1 C11 ? bmse000702 5 9 2 36.472 1 1 1 C9 ? bmse000702 5 9 2 36.472 1 1 1 C6 ? bmse000702 5 9 2 36.472 1 1 1 C13 ? bmse000702 5 9 2 36.472 1 1 1 C5 ? bmse000702 5 9 2 36.472 1 1 1 C10 ? bmse000702 5 9 2 36.472 1 1 1 C12 ? bmse000702 5 9 2 36.472 1 1 1 C8 ? bmse000702 5 9 2 36.472 1 1 1 C4 ? bmse000702 5 10 1 1.448 1 1 1 H62 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H60 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H63 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H61 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H64 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H48 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H49 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H42 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H43 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H56 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H57 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H40 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H41 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H50 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H51 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H54 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H55 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H35 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H46 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H38 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H39 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H67 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H66 'broad peak' bmse000702 5 10 1 1.448 1 1 1 H68 'broad peak' bmse000702 5 10 2 35.980 1 1 1 C14 'broad peak' bmse000702 5 10 2 35.980 1 1 1 C16 'broad peak' bmse000702 5 11 1 1.636 1 1 1 H62 ? bmse000702 5 11 1 1.636 1 1 1 H60 ? bmse000702 5 11 1 1.636 1 1 1 H63 ? bmse000702 5 11 1 1.636 1 1 1 H61 ? bmse000702 5 11 1 1.636 1 1 1 H64 ? bmse000702 5 11 1 1.636 1 1 1 H48 ? bmse000702 5 11 1 1.636 1 1 1 H49 ? bmse000702 5 11 1 1.636 1 1 1 H42 ? bmse000702 5 11 1 1.636 1 1 1 H43 ? bmse000702 5 11 1 1.636 1 1 1 H56 ? bmse000702 5 11 1 1.636 1 1 1 H57 ? bmse000702 5 11 1 1.636 1 1 1 H40 ? bmse000702 5 11 1 1.636 1 1 1 H41 ? bmse000702 5 11 1 1.636 1 1 1 H50 ? bmse000702 5 11 1 1.636 1 1 1 H51 ? bmse000702 5 11 1 1.636 1 1 1 H54 ? bmse000702 5 11 1 1.636 1 1 1 H55 ? bmse000702 5 11 1 1.636 1 1 1 H35 ? bmse000702 5 11 1 1.636 1 1 1 H46 ? bmse000702 5 11 1 1.636 1 1 1 H38 ? bmse000702 5 11 1 1.636 1 1 1 H39 ? bmse000702 5 11 1 1.636 1 1 1 H67 ? bmse000702 5 11 1 1.636 1 1 1 H66 ? bmse000702 5 11 1 1.636 1 1 1 H68 ? bmse000702 5 11 2 35.178 1 1 1 C11 ? bmse000702 5 11 2 35.178 1 1 1 C9 ? bmse000702 5 11 2 35.178 1 1 1 C6 ? bmse000702 5 11 2 35.178 1 1 1 C13 ? bmse000702 5 11 2 35.178 1 1 1 C5 ? bmse000702 5 11 2 35.178 1 1 1 C10 ? bmse000702 5 11 2 35.178 1 1 1 C12 ? bmse000702 5 11 2 35.178 1 1 1 C8 ? bmse000702 5 11 2 35.178 1 1 1 C4 ? bmse000702 5 12 1 1.187 1 1 1 H62 ? bmse000702 5 12 1 1.187 1 1 1 H60 ? bmse000702 5 12 1 1.187 1 1 1 H63 ? bmse000702 5 12 1 1.187 1 1 1 H61 ? bmse000702 5 12 1 1.187 1 1 1 H64 ? bmse000702 5 12 1 1.187 1 1 1 H48 ? bmse000702 5 12 1 1.187 1 1 1 H49 ? bmse000702 5 12 1 1.187 1 1 1 H42 ? bmse000702 5 12 1 1.187 1 1 1 H43 ? bmse000702 5 12 1 1.187 1 1 1 H56 ? bmse000702 5 12 1 1.187 1 1 1 H57 ? bmse000702 5 12 1 1.187 1 1 1 H40 ? bmse000702 5 12 1 1.187 1 1 1 H41 ? bmse000702 5 12 1 1.187 1 1 1 H50 ? bmse000702 5 12 1 1.187 1 1 1 H51 ? bmse000702 5 12 1 1.187 1 1 1 H54 ? bmse000702 5 12 1 1.187 1 1 1 H55 ? bmse000702 5 12 1 1.187 1 1 1 H35 ? bmse000702 5 12 1 1.187 1 1 1 H46 ? bmse000702 5 12 1 1.187 1 1 1 H38 ? bmse000702 5 12 1 1.187 1 1 1 H39 ? bmse000702 5 12 1 1.187 1 1 1 H67 ? bmse000702 5 12 1 1.187 1 1 1 H66 ? bmse000702 5 12 1 1.187 1 1 1 H68 ? bmse000702 5 12 2 35.164 1 1 1 C11 ? bmse000702 5 12 2 35.164 1 1 1 C9 ? bmse000702 5 12 2 35.164 1 1 1 C6 ? bmse000702 5 12 2 35.164 1 1 1 C13 ? bmse000702 5 12 2 35.164 1 1 1 C5 ? bmse000702 5 12 2 35.164 1 1 1 C10 ? bmse000702 5 12 2 35.164 1 1 1 C12 ? bmse000702 5 12 2 35.164 1 1 1 C8 ? bmse000702 5 12 2 35.164 1 1 1 C4 ? bmse000702 5 13 1 1.815 1 1 1 H62 ? bmse000702 5 13 1 1.815 1 1 1 H60 ? bmse000702 5 13 1 1.815 1 1 1 H63 ? bmse000702 5 13 1 1.815 1 1 1 H61 ? bmse000702 5 13 1 1.815 1 1 1 H64 ? bmse000702 5 13 1 1.815 1 1 1 H48 ? bmse000702 5 13 1 1.815 1 1 1 H49 ? bmse000702 5 13 1 1.815 1 1 1 H42 ? bmse000702 5 13 1 1.815 1 1 1 H43 ? bmse000702 5 13 1 1.815 1 1 1 H56 ? bmse000702 5 13 1 1.815 1 1 1 H57 ? bmse000702 5 13 1 1.815 1 1 1 H40 ? bmse000702 5 13 1 1.815 1 1 1 H41 ? bmse000702 5 13 1 1.815 1 1 1 H50 ? bmse000702 5 13 1 1.815 1 1 1 H51 ? bmse000702 5 13 1 1.815 1 1 1 H54 ? bmse000702 5 13 1 1.815 1 1 1 H55 ? bmse000702 5 13 1 1.815 1 1 1 H35 ? bmse000702 5 13 1 1.815 1 1 1 H46 ? bmse000702 5 13 1 1.815 1 1 1 H38 ? bmse000702 5 13 1 1.815 1 1 1 H39 ? bmse000702 5 13 1 1.815 1 1 1 H67 ? bmse000702 5 13 1 1.815 1 1 1 H66 ? bmse000702 5 13 1 1.815 1 1 1 H68 ? bmse000702 5 13 2 31.890 1 1 1 C11 ? bmse000702 5 13 2 31.890 1 1 1 C9 ? bmse000702 5 13 2 31.890 1 1 1 C6 ? bmse000702 5 13 2 31.890 1 1 1 C13 ? bmse000702 5 13 2 31.890 1 1 1 C5 ? bmse000702 5 13 2 31.890 1 1 1 C10 ? bmse000702 5 13 2 31.890 1 1 1 C12 ? bmse000702 5 13 2 31.890 1 1 1 C8 ? bmse000702 5 13 2 31.890 1 1 1 C4 ? bmse000702 5 14 1 1.290 1 1 1 H62 ? bmse000702 5 14 1 1.290 1 1 1 H60 ? bmse000702 5 14 1 1.290 1 1 1 H63 ? bmse000702 5 14 1 1.290 1 1 1 H61 ? bmse000702 5 14 1 1.290 1 1 1 H64 ? bmse000702 5 14 1 1.290 1 1 1 H48 ? bmse000702 5 14 1 1.290 1 1 1 H49 ? bmse000702 5 14 1 1.290 1 1 1 H42 ? bmse000702 5 14 1 1.290 1 1 1 H43 ? bmse000702 5 14 1 1.290 1 1 1 H56 ? bmse000702 5 14 1 1.290 1 1 1 H57 ? bmse000702 5 14 1 1.290 1 1 1 H40 ? bmse000702 5 14 1 1.290 1 1 1 H41 ? bmse000702 5 14 1 1.290 1 1 1 H50 ? bmse000702 5 14 1 1.290 1 1 1 H51 ? bmse000702 5 14 1 1.290 1 1 1 H54 ? bmse000702 5 14 1 1.290 1 1 1 H55 ? bmse000702 5 14 1 1.290 1 1 1 H35 ? bmse000702 5 14 1 1.290 1 1 1 H46 ? bmse000702 5 14 1 1.290 1 1 1 H38 ? bmse000702 5 14 1 1.290 1 1 1 H39 ? bmse000702 5 14 1 1.290 1 1 1 H67 ? bmse000702 5 14 1 1.290 1 1 1 H66 ? bmse000702 5 14 1 1.290 1 1 1 H68 ? bmse000702 5 14 2 31.890 1 1 1 C11 ? bmse000702 5 14 2 31.890 1 1 1 C9 ? bmse000702 5 14 2 31.890 1 1 1 C6 ? bmse000702 5 14 2 31.890 1 1 1 C13 ? bmse000702 5 14 2 31.890 1 1 1 C5 ? bmse000702 5 14 2 31.890 1 1 1 C10 ? bmse000702 5 14 2 31.890 1 1 1 C12 ? bmse000702 5 14 2 31.890 1 1 1 C8 ? bmse000702 5 14 2 31.890 1 1 1 C4 ? bmse000702 5 15 1 2.299 1 1 1 H44 ? bmse000702 5 15 1 2.299 1 1 1 H45 ? bmse000702 5 15 2 31.810 1 1 1 C7 ? bmse000702 5 16 1 2.185 1 1 1 H44 ? bmse000702 5 16 1 2.185 1 1 1 H45 ? bmse000702 5 16 2 31.810 1 1 1 C7 ? bmse000702 5 17 1 1.649 1 1 1 H62 ? bmse000702 5 17 1 1.649 1 1 1 H60 ? bmse000702 5 17 1 1.649 1 1 1 H63 ? bmse000702 5 17 1 1.649 1 1 1 H61 ? bmse000702 5 17 1 1.649 1 1 1 H64 ? bmse000702 5 17 1 1.649 1 1 1 H48 ? bmse000702 5 17 1 1.649 1 1 1 H49 ? bmse000702 5 17 1 1.649 1 1 1 H42 ? bmse000702 5 17 1 1.649 1 1 1 H43 ? bmse000702 5 17 1 1.649 1 1 1 H56 ? bmse000702 5 17 1 1.649 1 1 1 H57 ? bmse000702 5 17 1 1.649 1 1 1 H40 ? bmse000702 5 17 1 1.649 1 1 1 H41 ? bmse000702 5 17 1 1.649 1 1 1 H50 ? bmse000702 5 17 1 1.649 1 1 1 H51 ? bmse000702 5 17 1 1.649 1 1 1 H54 ? bmse000702 5 17 1 1.649 1 1 1 H55 ? bmse000702 5 17 1 1.649 1 1 1 H35 ? bmse000702 5 17 1 1.649 1 1 1 H46 ? bmse000702 5 17 1 1.649 1 1 1 H38 ? bmse000702 5 17 1 1.649 1 1 1 H39 ? bmse000702 5 17 1 1.649 1 1 1 H67 ? bmse000702 5 17 1 1.649 1 1 1 H66 ? bmse000702 5 17 1 1.649 1 1 1 H68 ? bmse000702 5 17 2 30.754 1 1 1 C11 ? bmse000702 5 17 2 30.754 1 1 1 C9 ? bmse000702 5 17 2 30.754 1 1 1 C6 ? bmse000702 5 17 2 30.754 1 1 1 C13 ? bmse000702 5 17 2 30.754 1 1 1 C5 ? bmse000702 5 17 2 30.754 1 1 1 C10 ? bmse000702 5 17 2 30.754 1 1 1 C12 ? bmse000702 5 17 2 30.754 1 1 1 C8 ? bmse000702 5 17 2 30.754 1 1 1 C4 ? bmse000702 5 18 1 1.344 1 1 1 H62 ? bmse000702 5 18 1 1.344 1 1 1 H60 ? bmse000702 5 18 1 1.344 1 1 1 H63 ? bmse000702 5 18 1 1.344 1 1 1 H61 ? bmse000702 5 18 1 1.344 1 1 1 H64 ? bmse000702 5 18 1 1.344 1 1 1 H48 ? bmse000702 5 18 1 1.344 1 1 1 H49 ? bmse000702 5 18 1 1.344 1 1 1 H42 ? bmse000702 5 18 1 1.344 1 1 1 H43 ? bmse000702 5 18 1 1.344 1 1 1 H56 ? bmse000702 5 18 1 1.344 1 1 1 H57 ? bmse000702 5 18 1 1.344 1 1 1 H40 ? bmse000702 5 18 1 1.344 1 1 1 H41 ? bmse000702 5 18 1 1.344 1 1 1 H50 ? bmse000702 5 18 1 1.344 1 1 1 H51 ? bmse000702 5 18 1 1.344 1 1 1 H54 ? bmse000702 5 18 1 1.344 1 1 1 H55 ? bmse000702 5 18 1 1.344 1 1 1 H35 ? bmse000702 5 18 1 1.344 1 1 1 H46 ? bmse000702 5 18 1 1.344 1 1 1 H38 ? bmse000702 5 18 1 1.344 1 1 1 H39 ? bmse000702 5 18 1 1.344 1 1 1 H67 ? bmse000702 5 18 1 1.344 1 1 1 H66 ? bmse000702 5 18 1 1.344 1 1 1 H68 ? bmse000702 5 18 2 30.754 1 1 1 C11 ? bmse000702 5 18 2 30.754 1 1 1 C9 ? bmse000702 5 18 2 30.754 1 1 1 C6 ? bmse000702 5 18 2 30.754 1 1 1 C13 ? bmse000702 5 18 2 30.754 1 1 1 C5 ? bmse000702 5 18 2 30.754 1 1 1 C10 ? bmse000702 5 18 2 30.754 1 1 1 C12 ? bmse000702 5 18 2 30.754 1 1 1 C8 ? bmse000702 5 18 2 30.754 1 1 1 C4 ? bmse000702 5 19 1 1.916 1 1 1 H62 ? bmse000702 5 19 1 1.916 1 1 1 H60 ? bmse000702 5 19 1 1.916 1 1 1 H63 ? bmse000702 5 19 1 1.916 1 1 1 H61 ? bmse000702 5 19 1 1.916 1 1 1 H64 ? bmse000702 5 19 1 1.916 1 1 1 H48 ? bmse000702 5 19 1 1.916 1 1 1 H49 ? bmse000702 5 19 1 1.916 1 1 1 H42 ? bmse000702 5 19 1 1.916 1 1 1 H43 ? bmse000702 5 19 1 1.916 1 1 1 H56 ? bmse000702 5 19 1 1.916 1 1 1 H57 ? bmse000702 5 19 1 1.916 1 1 1 H40 ? bmse000702 5 19 1 1.916 1 1 1 H41 ? bmse000702 5 19 1 1.916 1 1 1 H50 ? bmse000702 5 19 1 1.916 1 1 1 H51 ? bmse000702 5 19 1 1.916 1 1 1 H54 ? bmse000702 5 19 1 1.916 1 1 1 H55 ? bmse000702 5 19 1 1.916 1 1 1 H35 ? bmse000702 5 19 1 1.916 1 1 1 H46 ? bmse000702 5 19 1 1.916 1 1 1 H38 ? bmse000702 5 19 1 1.916 1 1 1 H39 ? bmse000702 5 19 1 1.916 1 1 1 H67 ? bmse000702 5 19 1 1.916 1 1 1 H66 ? bmse000702 5 19 1 1.916 1 1 1 H68 ? bmse000702 5 19 2 29.585 1 1 1 C11 ? bmse000702 5 19 2 29.585 1 1 1 C9 ? bmse000702 5 19 2 29.585 1 1 1 C6 ? bmse000702 5 19 2 29.585 1 1 1 C13 ? bmse000702 5 19 2 29.585 1 1 1 C5 ? bmse000702 5 19 2 29.585 1 1 1 C10 ? bmse000702 5 19 2 29.585 1 1 1 C12 ? bmse000702 5 19 2 29.585 1 1 1 C8 ? bmse000702 5 19 2 29.585 1 1 1 C4 ? bmse000702 5 20 1 1.391 1 1 1 H62 ? bmse000702 5 20 1 1.391 1 1 1 H60 ? bmse000702 5 20 1 1.391 1 1 1 H63 ? bmse000702 5 20 1 1.391 1 1 1 H61 ? bmse000702 5 20 1 1.391 1 1 1 H64 ? bmse000702 5 20 1 1.391 1 1 1 H48 ? bmse000702 5 20 1 1.391 1 1 1 H49 ? bmse000702 5 20 1 1.391 1 1 1 H42 ? bmse000702 5 20 1 1.391 1 1 1 H43 ? bmse000702 5 20 1 1.391 1 1 1 H56 ? bmse000702 5 20 1 1.391 1 1 1 H57 ? bmse000702 5 20 1 1.391 1 1 1 H40 ? bmse000702 5 20 1 1.391 1 1 1 H41 ? bmse000702 5 20 1 1.391 1 1 1 H50 ? bmse000702 5 20 1 1.391 1 1 1 H51 ? bmse000702 5 20 1 1.391 1 1 1 H54 ? bmse000702 5 20 1 1.391 1 1 1 H55 ? bmse000702 5 20 1 1.391 1 1 1 H35 ? bmse000702 5 20 1 1.391 1 1 1 H46 ? bmse000702 5 20 1 1.391 1 1 1 H38 ? bmse000702 5 20 1 1.391 1 1 1 H39 ? bmse000702 5 20 1 1.391 1 1 1 H67 ? bmse000702 5 20 1 1.391 1 1 1 H66 ? bmse000702 5 20 1 1.391 1 1 1 H68 ? bmse000702 5 20 2 29.600 1 1 1 C11 ? bmse000702 5 20 2 29.600 1 1 1 C9 ? bmse000702 5 20 2 29.600 1 1 1 C6 ? bmse000702 5 20 2 29.600 1 1 1 C13 ? bmse000702 5 20 2 29.600 1 1 1 C5 ? bmse000702 5 20 2 29.600 1 1 1 C10 ? bmse000702 5 20 2 29.600 1 1 1 C12 ? bmse000702 5 20 2 29.600 1 1 1 C8 ? bmse000702 5 20 2 29.600 1 1 1 C4 ? bmse000702 5 21 1 1.905 1 1 1 H62 ? bmse000702 5 21 1 1.905 1 1 1 H60 ? bmse000702 5 21 1 1.905 1 1 1 H63 ? bmse000702 5 21 1 1.905 1 1 1 H61 ? bmse000702 5 21 1 1.905 1 1 1 H64 ? bmse000702 5 21 1 1.905 1 1 1 H48 ? bmse000702 5 21 1 1.905 1 1 1 H49 ? bmse000702 5 21 1 1.905 1 1 1 H42 ? bmse000702 5 21 1 1.905 1 1 1 H43 ? bmse000702 5 21 1 1.905 1 1 1 H56 ? bmse000702 5 21 1 1.905 1 1 1 H57 ? bmse000702 5 21 1 1.905 1 1 1 H40 ? bmse000702 5 21 1 1.905 1 1 1 H41 ? bmse000702 5 21 1 1.905 1 1 1 H50 ? bmse000702 5 21 1 1.905 1 1 1 H51 ? bmse000702 5 21 1 1.905 1 1 1 H54 ? bmse000702 5 21 1 1.905 1 1 1 H55 ? bmse000702 5 21 1 1.905 1 1 1 H35 ? bmse000702 5 21 1 1.905 1 1 1 H46 ? bmse000702 5 21 1 1.905 1 1 1 H38 ? bmse000702 5 21 1 1.905 1 1 1 H39 ? bmse000702 5 21 1 1.905 1 1 1 H67 ? bmse000702 5 21 1 1.905 1 1 1 H66 ? bmse000702 5 21 1 1.905 1 1 1 H68 ? bmse000702 5 21 2 28.772 1 1 1 C11 ? bmse000702 5 21 2 28.772 1 1 1 C9 ? bmse000702 5 21 2 28.772 1 1 1 C6 ? bmse000702 5 21 2 28.772 1 1 1 C13 ? bmse000702 5 21 2 28.772 1 1 1 C5 ? bmse000702 5 21 2 28.772 1 1 1 C10 ? bmse000702 5 21 2 28.772 1 1 1 C12 ? bmse000702 5 21 2 28.772 1 1 1 C8 ? bmse000702 5 21 2 28.772 1 1 1 C4 ? bmse000702 5 22 1 1.339 1 1 1 H62 ? bmse000702 5 22 1 1.339 1 1 1 H60 ? bmse000702 5 22 1 1.339 1 1 1 H63 ? bmse000702 5 22 1 1.339 1 1 1 H61 ? bmse000702 5 22 1 1.339 1 1 1 H64 ? bmse000702 5 22 1 1.339 1 1 1 H48 ? bmse000702 5 22 1 1.339 1 1 1 H49 ? bmse000702 5 22 1 1.339 1 1 1 H42 ? bmse000702 5 22 1 1.339 1 1 1 H43 ? bmse000702 5 22 1 1.339 1 1 1 H56 ? bmse000702 5 22 1 1.339 1 1 1 H57 ? bmse000702 5 22 1 1.339 1 1 1 H40 ? bmse000702 5 22 1 1.339 1 1 1 H41 ? bmse000702 5 22 1 1.339 1 1 1 H50 ? bmse000702 5 22 1 1.339 1 1 1 H51 ? bmse000702 5 22 1 1.339 1 1 1 H54 ? bmse000702 5 22 1 1.339 1 1 1 H55 ? bmse000702 5 22 1 1.339 1 1 1 H35 ? bmse000702 5 22 1 1.339 1 1 1 H46 ? bmse000702 5 22 1 1.339 1 1 1 H38 ? bmse000702 5 22 1 1.339 1 1 1 H39 ? bmse000702 5 22 1 1.339 1 1 1 H67 ? bmse000702 5 22 1 1.339 1 1 1 H66 ? bmse000702 5 22 1 1.339 1 1 1 H68 ? bmse000702 5 22 2 28.772 1 1 1 C11 ? bmse000702 5 22 2 28.772 1 1 1 C9 ? bmse000702 5 22 2 28.772 1 1 1 C6 ? bmse000702 5 22 2 28.772 1 1 1 C13 ? bmse000702 5 22 2 28.772 1 1 1 C5 ? bmse000702 5 22 2 28.772 1 1 1 C10 ? bmse000702 5 22 2 28.772 1 1 1 C12 ? bmse000702 5 22 2 28.772 1 1 1 C8 ? bmse000702 5 22 2 28.772 1 1 1 C4 ? bmse000702 5 23 1 1.643 1 1 1 H62 ? bmse000702 5 23 1 1.643 1 1 1 H60 ? bmse000702 5 23 1 1.643 1 1 1 H63 ? bmse000702 5 23 1 1.643 1 1 1 H61 ? bmse000702 5 23 1 1.643 1 1 1 H64 ? bmse000702 5 23 1 1.643 1 1 1 H48 ? bmse000702 5 23 1 1.643 1 1 1 H49 ? bmse000702 5 23 1 1.643 1 1 1 H42 ? bmse000702 5 23 1 1.643 1 1 1 H43 ? bmse000702 5 23 1 1.643 1 1 1 H56 ? bmse000702 5 23 1 1.643 1 1 1 H57 ? bmse000702 5 23 1 1.643 1 1 1 H40 ? bmse000702 5 23 1 1.643 1 1 1 H41 ? bmse000702 5 23 1 1.643 1 1 1 H50 ? bmse000702 5 23 1 1.643 1 1 1 H51 ? bmse000702 5 23 1 1.643 1 1 1 H54 ? bmse000702 5 23 1 1.643 1 1 1 H55 ? bmse000702 5 23 1 1.643 1 1 1 H35 ? bmse000702 5 23 1 1.643 1 1 1 H46 ? bmse000702 5 23 1 1.643 1 1 1 H38 ? bmse000702 5 23 1 1.643 1 1 1 H39 ? bmse000702 5 23 1 1.643 1 1 1 H67 ? bmse000702 5 23 1 1.643 1 1 1 H66 ? bmse000702 5 23 1 1.643 1 1 1 H68 ? bmse000702 5 23 2 24.913 1 1 1 C11 ? bmse000702 5 23 2 24.913 1 1 1 C9 ? bmse000702 5 23 2 24.913 1 1 1 C6 ? bmse000702 5 23 2 24.913 1 1 1 C13 ? bmse000702 5 23 2 24.913 1 1 1 C5 ? bmse000702 5 23 2 24.913 1 1 1 C10 ? bmse000702 5 23 2 24.913 1 1 1 C12 ? bmse000702 5 23 2 24.913 1 1 1 C8 ? bmse000702 5 23 2 24.913 1 1 1 C4 ? bmse000702 5 24 1 1.121 1 1 1 H62 ? bmse000702 5 24 1 1.121 1 1 1 H60 ? bmse000702 5 24 1 1.121 1 1 1 H63 ? bmse000702 5 24 1 1.121 1 1 1 H61 ? bmse000702 5 24 1 1.121 1 1 1 H64 ? bmse000702 5 24 1 1.121 1 1 1 H48 ? bmse000702 5 24 1 1.121 1 1 1 H49 ? bmse000702 5 24 1 1.121 1 1 1 H42 ? bmse000702 5 24 1 1.121 1 1 1 H43 ? bmse000702 5 24 1 1.121 1 1 1 H56 ? bmse000702 5 24 1 1.121 1 1 1 H57 ? bmse000702 5 24 1 1.121 1 1 1 H40 ? bmse000702 5 24 1 1.121 1 1 1 H41 ? bmse000702 5 24 1 1.121 1 1 1 H50 ? bmse000702 5 24 1 1.121 1 1 1 H51 ? bmse000702 5 24 1 1.121 1 1 1 H54 ? bmse000702 5 24 1 1.121 1 1 1 H55 ? bmse000702 5 24 1 1.121 1 1 1 H35 ? bmse000702 5 24 1 1.121 1 1 1 H46 ? bmse000702 5 24 1 1.121 1 1 1 H38 ? bmse000702 5 24 1 1.121 1 1 1 H39 ? bmse000702 5 24 1 1.121 1 1 1 H67 ? bmse000702 5 24 1 1.121 1 1 1 H66 ? bmse000702 5 24 1 1.121 1 1 1 H68 ? bmse000702 5 24 2 24.913 1 1 1 C11 ? bmse000702 5 24 2 24.913 1 1 1 C9 ? bmse000702 5 24 2 24.913 1 1 1 C6 ? bmse000702 5 24 2 24.913 1 1 1 C13 ? bmse000702 5 24 2 24.913 1 1 1 C5 ? bmse000702 5 24 2 24.913 1 1 1 C10 ? bmse000702 5 24 2 24.913 1 1 1 C12 ? bmse000702 5 24 2 24.913 1 1 1 C8 ? bmse000702 5 24 2 24.913 1 1 1 C4 ? bmse000702 5 25 1 0.914 1 1 1 H36 ? bmse000702 5 25 1 0.914 1 1 1 H37 ? bmse000702 5 25 1 0.914 1 1 1 H35 ? bmse000702 5 25 2 23.947 1 1 1 C3 ? bmse000702 5 26 1 1.430 1 1 1 H62 ? bmse000702 5 26 1 1.430 1 1 1 H60 ? bmse000702 5 26 1 1.430 1 1 1 H63 ? bmse000702 5 26 1 1.430 1 1 1 H61 ? bmse000702 5 26 1 1.430 1 1 1 H64 ? bmse000702 5 26 1 1.430 1 1 1 H48 ? bmse000702 5 26 1 1.430 1 1 1 H49 ? bmse000702 5 26 1 1.430 1 1 1 H42 ? bmse000702 5 26 1 1.430 1 1 1 H43 ? bmse000702 5 26 1 1.430 1 1 1 H56 ? bmse000702 5 26 1 1.430 1 1 1 H57 ? bmse000702 5 26 1 1.430 1 1 1 H40 ? bmse000702 5 26 1 1.430 1 1 1 H41 ? bmse000702 5 26 1 1.430 1 1 1 H50 ? bmse000702 5 26 1 1.430 1 1 1 H51 ? bmse000702 5 26 1 1.430 1 1 1 H54 ? bmse000702 5 26 1 1.430 1 1 1 H55 ? bmse000702 5 26 1 1.430 1 1 1 H35 ? bmse000702 5 26 1 1.430 1 1 1 H46 ? bmse000702 5 26 1 1.430 1 1 1 H38 ? bmse000702 5 26 1 1.430 1 1 1 H39 ? bmse000702 5 26 1 1.430 1 1 1 H67 ? bmse000702 5 26 1 1.430 1 1 1 H66 ? bmse000702 5 26 1 1.430 1 1 1 H68 ? bmse000702 5 26 2 21.544 1 1 1 C11 ? bmse000702 5 26 2 21.544 1 1 1 C9 ? bmse000702 5 26 2 21.544 1 1 1 C6 ? bmse000702 5 26 2 21.544 1 1 1 C13 ? bmse000702 5 26 2 21.544 1 1 1 C5 ? bmse000702 5 26 2 21.544 1 1 1 C10 ? bmse000702 5 26 2 21.544 1 1 1 C12 ? bmse000702 5 26 2 21.544 1 1 1 C8 ? bmse000702 5 26 2 21.544 1 1 1 C4 ? bmse000702 5 27 1 1.213 1 1 1 H62 ? bmse000702 5 27 1 1.213 1 1 1 H60 ? bmse000702 5 27 1 1.213 1 1 1 H63 ? bmse000702 5 27 1 1.213 1 1 1 H61 ? bmse000702 5 27 1 1.213 1 1 1 H64 ? bmse000702 5 27 1 1.213 1 1 1 H48 ? bmse000702 5 27 1 1.213 1 1 1 H49 ? bmse000702 5 27 1 1.213 1 1 1 H42 ? bmse000702 5 27 1 1.213 1 1 1 H43 ? bmse000702 5 27 1 1.213 1 1 1 H56 ? bmse000702 5 27 1 1.213 1 1 1 H57 ? bmse000702 5 27 1 1.213 1 1 1 H40 ? bmse000702 5 27 1 1.213 1 1 1 H41 ? bmse000702 5 27 1 1.213 1 1 1 H50 ? bmse000702 5 27 1 1.213 1 1 1 H51 ? bmse000702 5 27 1 1.213 1 1 1 H54 ? bmse000702 5 27 1 1.213 1 1 1 H55 ? bmse000702 5 27 1 1.213 1 1 1 H35 ? bmse000702 5 27 1 1.213 1 1 1 H46 ? bmse000702 5 27 1 1.213 1 1 1 H38 ? bmse000702 5 27 1 1.213 1 1 1 H39 ? bmse000702 5 27 1 1.213 1 1 1 H67 ? bmse000702 5 27 1 1.213 1 1 1 H66 ? bmse000702 5 27 1 1.213 1 1 1 H68 ? bmse000702 5 27 2 21.581 1 1 1 C11 ? bmse000702 5 27 2 21.581 1 1 1 C9 ? bmse000702 5 27 2 21.581 1 1 1 C6 ? bmse000702 5 27 2 21.581 1 1 1 C13 ? bmse000702 5 27 2 21.581 1 1 1 C5 ? bmse000702 5 27 2 21.581 1 1 1 C10 ? bmse000702 5 27 2 21.581 1 1 1 C12 ? bmse000702 5 27 2 21.581 1 1 1 C8 ? bmse000702 5 27 2 21.581 1 1 1 C4 ? bmse000702 5 28 1 0.948 1 1 1 H29 ? bmse000702 5 28 1 0.948 1 1 1 H31 ? bmse000702 5 28 1 0.948 1 1 1 H30 ? bmse000702 5 28 2 18.606 1 1 1 C1 ? bmse000702 5 29 1 0.680 1 1 1 H32 ? bmse000702 5 29 1 0.680 1 1 1 H34 ? bmse000702 5 29 1 0.680 1 1 1 H33 ? bmse000702 5 29 2 12.343 1 1 1 C2 ? bmse000702 5 stop_ save_